N<sup>…</sup>C and S<sup>…</sup>S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN

N<sup>…</sup>C and S<sup>…</sup>S Interactions in Complexes, Molecules, and Transition Structures HN(CH)SX:SCO, for X = F, Cl, NC, CCH, H, and CN

Ab initio M&#248;ller&#8722;Plesset perturbation theory (MP2)/aug&#8217;-cc-pVTZ calculations have been carried out in search of complexes, molecules, and transition structures on HN(CH)SX:SCO potential energy surfaces for X = F, Cl, NC, CCH, H, and CN. Equilibrium complexes on these sur...

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Bibliographic Details
Main Authors: Janet E. Del Bene, Ibon Alkorta, José Elguero
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:Molecules
Subjects:
noncovalent interactions
structures
binding energies
charge-transfer energies
EOM-CCSD spin-spin coupling constants
Online Access:https://www.mdpi.com/1420-3049/24/18/3232

Internet

https://www.mdpi.com/1420-3049/24/18/3232

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